element(s):
['Pd', 'Ti']
AFLOW prototype label:
AB2_tI6_139_a_e
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.1125', '3.3622811', '0.33779994']
model name:
MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Pd', 'Ti']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.         0.         0.33779994]]
spacegroup =  139
cell =  [[3.1125, 0, 0], [0, 3.1125, 0], [0, 0, 10.4651]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:12:57      -30.337319         1.046348
BFGS:    1 12:12:57      -30.366496         0.979367
BFGS:    2 12:12:57      -30.440068         0.750143
BFGS:    3 12:12:57      -30.480177         0.514849
BFGS:    4 12:12:57      -30.493311         0.300405
BFGS:    5 12:12:57      -30.497456         0.272173
BFGS:    6 12:12:57      -30.516839         0.292895
BFGS:    7 12:12:57      -30.535777         0.342599
BFGS:    8 12:12:57      -30.553531         0.380248
BFGS:    9 12:12:57      -30.569872         0.408732
BFGS:   10 12:12:57      -30.584929         0.429263
BFGS:   11 12:12:57      -30.598992         0.442099
BFGS:   12 12:12:57      -30.612383         0.446936
BFGS:   13 12:12:57      -30.625396         0.443032
BFGS:   14 12:12:57      -30.638283         0.429129
BFGS:   15 12:12:57      -30.651264         0.403136
BFGS:   16 12:12:57      -30.664553         0.361398
BFGS:   17 12:12:57      -30.678427         0.297081
BFGS:   18 12:12:57      -30.693224         0.258309
BFGS:   19 12:12:57      -30.706403         0.180675
BFGS:   20 12:12:57      -30.712087         0.104842
BFGS:   21 12:12:57      -30.715009         0.031663
BFGS:   22 12:12:57      -30.715399         0.011162
BFGS:   23 12:12:57      -30.715426         0.001899
BFGS:   24 12:12:57      -30.715426         0.000187
BFGS:   25 12:12:57      -30.715426         0.000010
BFGS:   26 12:12:57      -30.715426         0.000002
BFGS:   27 12:12:57      -30.715426         0.000000
BFGS:   28 12:12:57      -30.715426         0.000000
Minimization converged after 28 steps.
Maximum force component: 1.9650053442038513e-09 eV/Angstrom
Maximum stress component: 8.797452149579511e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Pd', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 0.00000000e+00 3.38211076e-01]
 [0.00000000e+00 7.54386203e-33 6.61788924e-01]
 [5.00000000e-01 5.00000000e-01 8.38211076e-01]
 [5.00000000e-01 5.00000000e-01 1.61788924e-01]]
cellpar =  Cell([[3.267809403002338, 4.685099426335802e-36, -4.0856173067586927e-32], [4.9106837551794074e-36, 3.267809403002337, 4.914817944502645e-17], [2.0645210156874357e-32, 1.5638537471251866e-16, 9.035671921743882]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 4.48975446e-42  3.40094451e-26  1.96500534e-09]
 [-4.48975446e-42 -3.40093947e-26 -1.96500534e-09]
 [ 4.48975446e-42  3.40094577e-26  1.96500534e-09]
 [-4.48975446e-42 -3.40094048e-26 -1.96500534e-09]]
stress =  [ 8.79745215e-11  8.79745215e-11 -3.55944699e-12 -1.01623121e-26
 -4.17448868e-34 -4.63461345e-50]
energy per atom =  -5.119237686742793
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0